REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pg1_1_D DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.643 176.600 0.071 0.000 0.988 5 K CA 0.000 56.314 56.287 0.045 0.000 0.838 5 K CB 0.000 32.520 32.500 0.033 0.000 1.064 6 A N 1.312 124.187 122.820 0.092 0.000 2.310 6 A HA 0.665 4.985 4.320 -0.000 0.000 0.299 6 A C -0.522 177.141 177.584 0.133 0.000 1.147 6 A CA -0.453 51.675 52.037 0.153 0.000 0.818 6 A CB 0.651 19.765 19.000 0.189 0.000 1.096 6 A HN 0.225 nan 8.150 nan 0.000 0.495 7 V N 4.124 124.146 119.914 0.181 0.000 2.443 7 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 7 V C -0.353 175.863 176.094 0.202 0.000 1.021 7 V CA -0.113 62.282 62.300 0.158 0.000 0.848 7 V CB 1.312 33.218 31.823 0.139 0.000 0.998 7 V HN 0.742 nan 8.190 nan 0.000 0.424 8 I N 4.871 125.523 120.570 0.136 0.000 2.294 8 I HA 0.233 4.403 4.170 -0.000 0.000 0.295 8 I C 1.343 177.542 176.117 0.137 0.000 1.098 8 I CA -0.226 61.145 61.300 0.119 0.000 1.277 8 I CB 0.933 38.959 38.000 0.043 0.000 1.434 8 I HN 0.577 nan 8.210 nan 0.000 0.498 9 K N 4.761 125.258 120.400 0.162 0.000 2.062 9 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 9 K C 0.370 177.117 176.600 0.244 0.000 1.051 9 K CA 1.338 57.764 56.287 0.231 0.000 0.941 9 K CB 0.157 32.870 32.500 0.354 0.000 0.719 9 K HN 0.554 nan 8.250 nan 0.000 0.440 10 N N -0.647 118.230 118.700 0.294 0.000 2.455 10 N HA 0.499 5.238 4.740 -0.000 0.000 0.285 10 N C -2.118 173.614 175.510 0.370 0.000 1.080 10 N CA -0.077 53.167 53.050 0.324 0.000 0.932 10 N CB 1.938 40.661 38.487 0.392 0.000 1.610 10 N HN 0.193 nan 8.380 nan 0.000 0.493 11 A N 1.881 124.867 122.820 0.277 0.000 2.593 11 A HA 0.679 4.999 4.320 -0.000 0.000 0.290 11 A C -1.644 176.071 177.584 0.219 0.000 1.126 11 A CA -0.474 51.724 52.037 0.268 0.000 0.695 11 A CB 1.612 20.682 19.000 0.117 0.000 1.290 11 A HN 0.577 nan 8.150 nan 0.000 0.414 12 D N -0.054 120.470 120.400 0.207 0.000 3.118 12 D HA 0.457 5.097 4.640 -0.000 0.000 0.259 12 D C -0.772 175.587 176.300 0.099 0.000 1.292 12 D CA 0.224 54.309 54.000 0.142 0.000 0.784 12 D CB -0.143 40.755 40.800 0.164 0.000 1.413 12 D HN 0.802 nan 8.370 nan 0.000 0.583 13 M N -0.964 118.664 119.600 0.047 0.000 2.732 13 M HA 0.518 4.998 4.480 -0.000 0.000 0.272 13 M C -0.773 175.517 176.300 -0.017 0.000 1.203 13 M CA -0.958 54.335 55.300 -0.012 0.000 0.841 13 M CB 1.419 34.012 32.600 -0.012 0.000 1.685 13 M HN -0.065 nan 8.290 nan 0.000 0.492 14 S N 0.143 115.823 115.700 -0.033 0.000 2.566 14 S HA 0.115 4.585 4.470 -0.000 0.000 0.280 14 S C 0.615 175.206 174.600 -0.016 0.000 1.343 14 S CA -0.077 58.114 58.200 -0.014 0.000 1.036 14 S CB 0.578 63.777 63.200 -0.002 0.000 0.866 14 S HN 0.772 nan 8.310 nan 0.000 0.526 15 E N 1.668 121.863 120.200 -0.007 0.000 2.118 15 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 15 E C 1.977 178.569 176.600 -0.013 0.000 0.992 15 E CA 1.330 57.722 56.400 -0.013 0.000 0.804 15 E CB -0.287 29.411 29.700 -0.005 0.000 0.741 15 E HN 0.767 nan 8.360 nan 0.000 0.458 16 E N 0.440 120.641 120.200 0.002 0.000 2.038 16 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 16 E C 2.166 178.775 176.600 0.015 0.000 1.000 16 E CA 0.877 57.287 56.400 0.017 0.000 0.803 16 E CB -0.346 29.378 29.700 0.041 0.000 0.750 16 E HN 0.286 nan 8.360 nan 0.000 0.448 17 M N 0.586 120.178 119.600 -0.013 0.000 2.132 17 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 17 M C 2.336 178.614 176.300 -0.037 0.000 1.065 17 M CA 1.361 56.614 55.300 -0.077 0.000 1.122 17 M CB -0.026 32.461 32.600 -0.187 0.000 1.365 17 M HN 0.050 nan 8.290 nan 0.000 0.411 18 Q N -0.515 119.246 119.800 -0.065 0.000 2.181 18 Q HA -0.279 4.061 4.340 -0.000 0.000 0.205 18 Q C 1.952 177.859 176.000 -0.156 0.000 0.980 18 Q CA 1.546 57.269 55.803 -0.134 0.000 0.862 18 Q CB -0.061 28.608 28.738 -0.114 0.000 0.905 18 Q HN 0.434 nan 8.270 nan 0.000 0.429 19 Q N 0.696 120.451 119.800 -0.075 0.000 2.096 19 Q HA -0.129 4.211 4.340 -0.000 0.000 0.197 19 Q C 1.323 177.312 176.000 -0.018 0.000 0.964 19 Q CA 1.378 57.148 55.803 -0.056 0.000 0.838 19 Q CB 0.063 28.788 28.738 -0.021 0.000 0.906 19 Q HN 0.322 nan 8.270 nan 0.000 0.444 20 D N -0.248 120.175 120.400 0.039 0.000 2.123 20 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 20 D C 1.570 178.002 176.300 0.219 0.000 0.992 20 D CA 1.362 55.435 54.000 0.122 0.000 0.833 20 D CB -0.010 40.854 40.800 0.107 0.000 0.954 20 D HN 0.383 nan 8.370 nan 0.000 0.455 21 A N 1.107 124.030 122.820 0.172 0.000 1.859 21 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 21 A C 2.625 180.155 177.584 -0.091 0.000 1.198 21 A CA 1.732 53.724 52.037 -0.076 0.000 0.629 21 A CB -1.023 17.712 19.000 -0.440 0.000 0.830 21 A HN 0.133 nan 8.150 nan 0.000 0.446 22 V N 0.772 120.510 119.914 -0.294 0.000 2.282 22 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 22 V C 2.258 178.402 176.094 0.084 0.000 1.057 22 V CA 2.480 64.715 62.300 -0.109 0.000 1.032 22 V CB -0.982 30.746 31.823 -0.159 0.000 0.645 22 V HN 0.531 nan 8.190 nan 0.000 0.447 23 D N -0.948 119.491 120.400 0.064 0.000 2.117 23 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 23 D C 2.149 178.541 176.300 0.154 0.000 0.987 23 D CA 1.667 55.725 54.000 0.096 0.000 0.829 23 D CB -0.629 40.217 40.800 0.077 0.000 0.961 23 D HN 0.523 nan 8.370 nan 0.000 0.460 24 C N 0.913 120.338 119.300 0.208 0.000 2.429 24 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 24 C C 2.872 178.039 174.990 0.296 0.000 1.262 24 C CA 1.217 60.419 59.018 0.307 0.000 1.733 24 C CB -1.045 26.902 27.740 0.346 0.000 2.010 24 C HN 0.336 nan 8.230 nan 0.000 0.483 25 A N -0.173 122.796 122.820 0.247 0.000 1.908 25 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 25 A C 2.278 179.929 177.584 0.113 0.000 1.181 25 A CA 2.662 54.821 52.037 0.202 0.000 0.627 25 A CB -1.345 17.843 19.000 0.313 0.000 0.818 25 A HN 0.626 nan 8.150 nan 0.000 0.445 26 T N 0.024 114.648 114.554 0.117 0.000 2.652 26 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 26 T C 2.089 176.791 174.700 0.003 0.000 1.039 26 T CA 1.835 63.970 62.100 0.058 0.000 1.153 26 T CB -0.345 68.561 68.868 0.064 0.000 0.863 26 T HN 0.615 nan 8.240 nan 0.000 0.428 27 Q N 0.472 120.281 119.800 0.016 0.000 2.096 27 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 27 Q C 2.748 178.580 176.000 -0.281 0.000 0.982 27 Q CA 1.443 57.204 55.803 -0.069 0.000 0.850 27 Q CB -0.403 28.366 28.738 0.052 0.000 0.901 27 Q HN 0.572 nan 8.270 nan 0.000 0.422 28 A N 0.948 123.559 122.820 -0.347 0.000 1.873 28 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 28 A C 2.069 179.550 177.584 -0.172 0.000 1.193 28 A CA 1.511 53.275 52.037 -0.455 0.000 0.629 28 A CB -0.907 18.026 19.000 -0.111 0.000 0.826 28 A HN 0.334 nan 8.150 nan 0.000 0.447 29 L N -0.184 120.987 121.223 -0.087 0.000 2.046 29 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 29 L C 2.585 179.410 176.870 -0.075 0.000 1.077 29 L CA 1.770 56.581 54.840 -0.048 0.000 0.747 29 L CB -0.607 41.437 42.059 -0.025 0.000 0.896 29 L HN 0.742 nan 8.230 nan 0.000 0.432 30 E N 0.047 120.186 120.200 -0.102 0.000 2.511 30 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 30 E C 1.844 178.337 176.600 -0.178 0.000 1.066 30 E CA 0.572 56.907 56.400 -0.108 0.000 0.871 30 E CB 0.044 29.694 29.700 -0.084 0.000 0.863 30 E HN 0.412 nan 8.360 nan 0.000 0.520 31 K N -0.434 119.803 120.400 -0.271 0.000 2.425 31 K HA 0.127 4.447 4.320 -0.000 0.000 0.201 31 K C -0.773 175.379 176.600 -0.746 0.000 1.128 31 K CA -0.019 55.969 56.287 -0.498 0.000 1.000 31 K CB 0.662 32.791 32.500 -0.618 0.000 0.961 31 K HN 0.003 nan 8.250 nan 0.000 0.555 32 Y N -0.598 119.628 120.300 -0.125 0.000 2.553 32 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 32 Y C 0.420 176.284 175.900 -0.060 0.000 1.019 32 Y CA -1.087 56.966 58.100 -0.079 0.000 1.032 32 Y CB 1.860 40.274 38.460 -0.077 0.000 1.284 32 Y HN -0.154 nan 8.280 nan 0.000 0.466 33 N N 0.354 119.134 118.700 0.133 0.000 2.516 33 N HA 0.131 4.871 4.740 -0.000 0.000 0.197 33 N C -0.160 175.385 175.510 0.059 0.000 1.064 33 N CA 0.399 53.487 53.050 0.063 0.000 0.866 33 N CB 0.870 39.378 38.487 0.035 0.000 1.255 33 N HN 0.377 nan 8.380 nan 0.000 0.447 34 I N 2.787 123.399 120.570 0.070 0.000 2.598 34 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 34 I C 1.650 177.777 176.117 0.016 0.000 1.140 34 I CA 0.291 61.612 61.300 0.034 0.000 1.420 34 I CB 0.224 38.239 38.000 0.025 0.000 1.387 34 I HN 0.114 nan 8.210 nan 0.000 0.553 35 E N 5.195 125.396 120.200 0.003 0.000 2.070 35 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 35 E C 1.873 178.452 176.600 -0.034 0.000 1.004 35 E CA 2.077 58.470 56.400 -0.012 0.000 0.805 35 E CB 0.024 29.714 29.700 -0.016 0.000 0.744 35 E HN 0.655 nan 8.360 nan 0.000 0.451 36 K N 0.683 121.058 120.400 -0.042 0.000 2.147 36 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 36 K C 1.212 177.762 176.600 -0.083 0.000 1.049 36 K CA 1.821 58.074 56.287 -0.056 0.000 0.936 36 K CB 0.042 32.513 32.500 -0.049 0.000 0.722 36 K HN -0.021 nan 8.250 nan 0.000 0.446 37 D N 1.031 121.364 120.400 -0.111 0.000 2.224 37 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 37 D C 1.946 178.100 176.300 -0.243 0.000 0.965 37 D CA 0.837 54.682 54.000 -0.259 0.000 0.852 37 D CB -0.000 40.583 40.800 -0.361 0.000 0.947 37 D HN 0.343 nan 8.370 nan 0.000 0.494 38 I N 1.056 121.579 120.570 -0.078 0.000 2.277 38 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 38 I C 2.517 178.654 176.117 0.033 0.000 1.094 38 I CA 0.696 62.001 61.300 0.007 0.000 1.393 38 I CB -0.221 37.788 38.000 0.015 0.000 1.078 38 I HN -0.104 nan 8.210 nan 0.000 0.417 39 A N 1.157 123.968 122.820 -0.014 0.000 1.873 39 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 39 A C 2.572 180.153 177.584 -0.004 0.000 1.193 39 A CA 2.361 54.388 52.037 -0.017 0.000 0.629 39 A CB -1.136 17.840 19.000 -0.040 0.000 0.826 39 A HN 0.433 nan 8.150 nan 0.000 0.447 40 A N -1.462 121.341 122.820 -0.029 0.000 1.884 40 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 40 A C 2.182 179.765 177.584 -0.002 0.000 1.197 40 A CA 2.033 54.048 52.037 -0.038 0.000 0.637 40 A CB -1.079 17.869 19.000 -0.087 0.000 0.827 40 A HN 0.844 nan 8.150 nan 0.000 0.450 41 Y N 0.764 120.994 120.300 -0.117 0.000 2.097 41 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 41 Y C 2.168 178.072 175.900 0.006 0.000 1.152 41 Y CA 1.979 60.054 58.100 -0.042 0.000 1.136 41 Y CB -0.166 38.303 38.460 0.014 0.000 0.975 41 Y HN 0.279 nan 8.280 nan 0.000 0.498 42 I N 0.889 121.584 120.570 0.209 0.000 2.069 42 I HA -0.346 3.824 4.170 -0.000 0.000 0.237 42 I C 2.489 178.580 176.117 -0.045 0.000 1.053 42 I CA 1.862 63.209 61.300 0.080 0.000 1.311 42 I CB -1.520 36.484 38.000 0.007 0.000 1.030 42 I HN 0.279 nan 8.210 nan 0.000 0.398 43 K N 1.901 122.268 120.400 -0.055 0.000 2.074 43 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 43 K C 2.020 178.606 176.600 -0.022 0.000 1.048 43 K CA 1.742 58.001 56.287 -0.046 0.000 0.926 43 K CB -0.142 32.343 32.500 -0.026 0.000 0.713 43 K HN 0.359 nan 8.250 nan 0.000 0.444 44 K N 0.314 120.679 120.400 -0.059 0.000 2.026 44 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 44 K C 2.064 178.610 176.600 -0.090 0.000 1.048 44 K CA 1.292 57.534 56.287 -0.076 0.000 0.929 44 K CB -0.047 32.384 32.500 -0.115 0.000 0.713 44 K HN 0.153 nan 8.250 nan 0.000 0.439 45 E N 0.179 120.295 120.200 -0.141 0.000 2.110 45 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 45 E C 1.916 178.476 176.600 -0.067 0.000 0.988 45 E CA 1.172 57.498 56.400 -0.124 0.000 0.804 45 E CB -0.126 29.493 29.700 -0.135 0.000 0.745 45 E HN 0.239 nan 8.360 nan 0.000 0.458 46 F N 1.326 121.113 119.950 -0.272 0.000 2.293 46 F HA -0.068 4.458 4.527 -0.000 0.000 0.297 46 F C 2.049 177.710 175.800 -0.232 0.000 1.089 46 F CA 0.813 58.552 58.000 -0.434 0.000 1.377 46 F CB -0.116 38.206 39.000 -1.131 0.000 1.051 46 F HN -0.086 nan 8.300 nan 0.000 0.511 47 D N -0.200 120.254 120.400 0.089 0.000 2.219 47 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 47 D C 2.192 178.560 176.300 0.113 0.000 0.970 47 D CA 0.954 55.102 54.000 0.246 0.000 0.851 47 D CB -0.068 40.821 40.800 0.149 0.000 0.943 47 D HN 0.195 nan 8.370 nan 0.000 0.488 48 K N 0.354 120.758 120.400 0.006 0.000 2.067 48 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 48 K C 1.879 178.413 176.600 -0.111 0.000 1.048 48 K CA 0.626 56.884 56.287 -0.048 0.000 0.954 48 K CB 0.200 32.652 32.500 -0.080 0.000 0.737 48 K HN -0.141 nan 8.250 nan 0.000 0.444 49 K N -0.821 119.452 120.400 -0.212 0.000 2.365 49 K HA -0.041 4.279 4.320 -0.000 0.000 0.197 49 K C 0.082 176.288 176.600 -0.656 0.000 1.042 49 K CA 0.750 56.764 56.287 -0.456 0.000 0.987 49 K CB 0.355 32.483 32.500 -0.620 0.000 0.779 49 K HN 0.183 nan 8.250 nan 0.000 0.484 50 Y N 0.451 120.714 120.300 -0.062 0.000 2.779 50 Y HA 0.252 4.802 4.550 -0.000 0.000 0.251 50 Y C -0.719 175.354 175.900 0.289 0.000 1.145 50 Y CA -0.991 57.190 58.100 0.135 0.000 1.201 50 Y CB 0.503 39.101 38.460 0.230 0.000 1.281 50 Y HN -0.033 nan 8.280 nan 0.000 0.563 51 N N -0.289 118.574 118.700 0.273 0.000 4.707 51 N HA -0.134 4.605 4.740 -0.000 0.000 0.346 51 N C -3.060 172.601 175.510 0.252 0.000 1.724 51 N CA 0.099 53.265 53.050 0.194 0.000 2.904 51 N CB -0.421 38.133 38.487 0.111 0.000 0.410 51 N HN 0.029 nan 8.380 nan 0.000 0.805 52 P HA 0.186 nan 4.420 nan 0.000 0.272 52 P C -0.414 176.809 177.300 -0.130 0.000 1.240 52 P CA 0.275 63.401 63.100 0.043 0.000 0.791 52 P CB 0.532 32.236 31.700 0.007 0.000 0.978 53 T N 1.348 115.736 114.554 -0.277 0.000 2.815 53 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 53 T C -0.980 173.381 174.700 -0.565 0.000 1.000 53 T CA -0.290 61.642 62.100 -0.281 0.000 0.958 53 T CB 0.177 68.924 68.868 -0.202 0.000 0.944 53 T HN 0.264 nan 8.240 nan 0.000 0.442 54 W N 1.944 122.973 121.300 -0.453 0.000 2.497 54 W HA 0.576 5.235 4.660 -0.000 0.000 0.359 54 W C 0.493 176.432 176.519 -0.968 0.000 1.131 54 W CA -0.689 56.326 57.345 -0.550 0.000 1.280 54 W CB 0.829 30.183 29.460 -0.176 0.000 1.319 54 W HN 0.532 nan 8.180 nan 0.000 0.626 55 H N 0.843 119.819 119.070 -0.157 0.000 2.771 55 H HA 0.432 4.988 4.556 -0.000 0.000 0.361 55 H C -1.106 174.144 175.328 -0.129 0.000 1.108 55 H CA -0.911 54.972 56.048 -0.274 0.000 1.201 55 H CB 1.793 31.143 29.762 -0.686 0.000 1.681 55 H HN 0.399 nan 8.280 nan 0.000 0.534 56 C N 4.182 123.513 119.300 0.052 0.000 2.563 56 C HA 0.709 5.169 4.460 -0.000 0.000 0.314 56 C C -0.711 174.292 174.990 0.023 0.000 1.199 56 C CA -0.390 58.652 59.018 0.041 0.000 1.564 56 C CB -0.038 27.688 27.740 -0.023 0.000 2.173 56 C HN 0.726 nan 8.230 nan 0.000 0.485 57 I N 5.192 125.767 120.570 0.008 0.000 2.512 57 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 57 I C -0.686 175.357 176.117 -0.124 0.000 1.069 57 I CA -0.249 60.977 61.300 -0.125 0.000 1.056 57 I CB 1.948 39.804 38.000 -0.240 0.000 1.229 57 I HN 0.319 nan 8.210 nan 0.000 0.429 58 V N 5.243 125.072 119.914 -0.141 0.000 2.409 58 V HA 0.962 5.082 4.120 -0.000 0.000 0.291 58 V C 0.292 176.368 176.094 -0.030 0.000 1.020 58 V CA -0.275 61.990 62.300 -0.059 0.000 0.848 58 V CB 1.286 33.076 31.823 -0.055 0.000 0.990 58 V HN 0.928 nan 8.190 nan 0.000 0.430 59 G N 3.850 112.760 108.800 0.184 0.000 2.559 59 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 59 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 59 G C -0.434 174.679 174.900 0.355 0.000 1.424 59 G CA -0.669 44.589 45.100 0.264 0.000 0.786 59 G HN 0.465 nan 8.290 nan 0.000 0.485 60 R N -0.515 120.143 120.500 0.264 0.000 2.404 60 R HA 0.278 4.618 4.340 -0.000 0.000 0.237 60 R C 0.104 176.501 176.300 0.163 0.000 0.907 60 R CA -0.097 56.111 56.100 0.179 0.000 1.063 60 R CB 0.628 30.992 30.300 0.108 0.000 1.134 60 R HN 0.360 nan 8.270 nan 0.000 0.529 61 N N 0.862 119.713 118.700 0.252 0.000 2.629 61 N HA 0.122 4.862 4.740 -0.000 0.000 0.277 61 N C -1.759 173.940 175.510 0.316 0.000 1.188 61 N CA -0.257 52.898 53.050 0.176 0.000 0.835 61 N CB 1.064 39.625 38.487 0.124 0.000 1.420 61 N HN -0.007 nan 8.380 nan 0.000 0.542 62 F N -0.191 119.803 119.950 0.073 0.000 2.765 62 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 62 F C -0.841 174.990 175.800 0.051 0.000 1.136 62 F CA -0.931 57.102 58.000 0.055 0.000 0.952 62 F CB 0.507 39.536 39.000 0.049 0.000 1.268 62 F HN 0.200 nan 8.300 nan 0.000 0.441 63 G N 0.402 109.288 108.800 0.144 0.000 2.498 63 G HA2 0.764 4.724 3.960 -0.000 0.000 0.312 63 G HA3 0.764 4.724 3.960 -0.000 0.000 0.312 63 G C -1.573 173.433 174.900 0.177 0.000 1.230 63 G CA -0.601 44.517 45.100 0.030 0.000 0.968 63 G HN 1.553 nan 8.290 nan 0.000 0.481 64 S N -1.016 114.742 115.700 0.096 0.000 2.570 64 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 64 S C -1.946 172.734 174.600 0.132 0.000 1.149 64 S CA -0.811 57.469 58.200 0.133 0.000 0.837 64 S CB 2.088 65.374 63.200 0.143 0.000 1.124 64 S HN 1.047 nan 8.310 nan 0.000 0.465 65 Y N 1.840 122.120 120.300 -0.034 0.000 2.317 65 Y HA 0.585 5.135 4.550 -0.000 0.000 0.325 65 Y C -0.760 175.093 175.900 -0.078 0.000 1.066 65 Y CA -0.509 57.554 58.100 -0.060 0.000 1.203 65 Y CB 1.275 39.710 38.460 -0.041 0.000 1.127 65 Y HN 1.034 nan 8.280 nan 0.000 0.451 66 V N 1.262 120.909 119.914 -0.446 0.000 3.141 66 V HA 0.815 4.934 4.120 -0.000 0.000 0.312 66 V C -0.763 175.080 176.094 -0.418 0.000 1.157 66 V CA -0.808 61.246 62.300 -0.410 0.000 1.041 66 V CB 2.012 33.456 31.823 -0.631 0.000 1.071 66 V HN 0.560 nan 8.190 nan 0.000 0.441 67 T N 2.125 116.550 114.554 -0.215 0.000 2.807 67 T HA 0.777 5.127 4.350 -0.000 0.000 0.279 67 T C -0.900 173.852 174.700 0.088 0.000 0.993 67 T CA -0.166 61.855 62.100 -0.132 0.000 0.970 67 T CB 0.696 69.502 68.868 -0.102 0.000 0.950 67 T HN 1.306 nan 8.240 nan 0.000 0.441 68 H N -0.388 118.701 119.070 0.032 0.000 2.928 68 H HA 0.669 5.225 4.556 -0.000 0.000 0.371 68 H C -0.724 174.670 175.328 0.109 0.000 1.186 68 H CA -1.087 55.084 56.048 0.205 0.000 1.134 68 H CB 0.936 30.917 29.762 0.366 0.000 1.824 68 H HN 0.375 nan 8.280 nan 0.000 0.554 69 E N 0.871 121.162 120.200 0.151 0.000 2.392 69 E HA 0.069 4.419 4.350 -0.000 0.000 0.264 69 E C -0.038 176.701 176.600 0.232 0.000 1.024 69 E CA -0.166 56.274 56.400 0.067 0.000 0.903 69 E CB 0.806 30.490 29.700 -0.027 0.000 0.963 69 E HN 0.603 nan 8.360 nan 0.000 0.432 70 T N 2.350 116.973 114.554 0.115 0.000 2.934 70 T HA -0.121 4.229 4.350 -0.000 0.000 0.321 70 T C 0.565 175.452 174.700 0.311 0.000 1.080 70 T CA 0.672 62.875 62.100 0.172 0.000 1.132 70 T CB 0.116 69.034 68.868 0.084 0.000 1.039 70 T HN 0.702 nan 8.240 nan 0.000 0.543 71 R N 1.055 121.689 120.500 0.224 0.000 3.994 71 R HA -0.176 4.164 4.340 -0.000 0.000 0.403 71 R C -0.620 175.557 176.300 -0.204 0.000 1.126 71 R CA 1.420 57.533 56.100 0.023 0.000 1.143 71 R CB -2.193 28.066 30.300 -0.068 0.000 1.695 71 R HN 0.767 nan 8.270 nan 0.000 0.555 72 H N -1.219 118.021 119.070 0.284 0.000 2.386 72 H HA 0.409 4.965 4.556 -0.000 0.000 0.232 72 H C -1.227 174.303 175.328 0.337 0.000 1.416 72 H CA -0.296 55.916 56.048 0.273 0.000 1.285 72 H CB 0.377 30.126 29.762 -0.021 0.000 1.625 72 H HN 0.177 nan 8.280 nan 0.000 0.521 73 F N 1.842 121.828 119.950 0.060 0.000 2.588 73 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 73 F C -2.150 173.650 175.800 0.000 0.000 1.134 73 F CA -1.056 56.879 58.000 -0.108 0.000 0.961 73 F CB 1.460 39.910 39.000 -0.917 0.000 1.239 73 F HN 0.088 nan 8.300 nan 0.000 0.448 74 I N 6.681 126.910 120.570 -0.568 0.000 2.692 74 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 74 I C -2.325 173.595 176.117 -0.328 0.000 1.200 74 I CA -0.673 60.455 61.300 -0.286 0.000 1.036 74 I CB 2.160 40.080 38.000 -0.134 0.000 1.258 74 I HN 0.674 nan 8.210 nan 0.000 0.421 75 Y N 9.483 129.665 120.300 -0.196 0.000 2.344 75 Y HA 0.574 5.123 4.550 -0.000 0.000 0.328 75 Y C -1.523 174.398 175.900 0.035 0.000 1.067 75 Y CA -1.244 56.780 58.100 -0.126 0.000 1.247 75 Y CB 0.766 39.150 38.460 -0.127 0.000 1.113 75 Y HN 0.349 nan 8.280 nan 0.000 0.465 76 F N 2.585 122.147 119.950 -0.646 0.000 2.631 76 F HA 0.799 5.326 4.527 -0.000 0.000 0.328 76 F C -2.092 173.271 175.800 -0.728 0.000 1.067 76 F CA -2.358 55.302 58.000 -0.566 0.000 0.969 76 F CB 0.870 39.728 39.000 -0.238 0.000 1.332 76 F HN 0.158 nan 8.300 nan 0.000 0.490 77 Y N 1.049 121.208 120.300 -0.235 0.000 2.409 77 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 77 Y C -0.833 174.991 175.900 -0.126 0.000 1.033 77 Y CA -0.985 56.955 58.100 -0.267 0.000 1.094 77 Y CB 1.907 40.261 38.460 -0.178 0.000 1.210 77 Y HN 0.583 nan 8.280 nan 0.000 0.456 78 L N 3.347 124.562 121.223 -0.012 0.000 2.417 78 L HA 0.648 4.988 4.340 -0.000 0.000 0.259 78 L C 0.375 177.264 176.870 0.031 0.000 1.023 78 L CA 0.374 55.230 54.840 0.025 0.000 0.901 78 L CB 0.276 42.314 42.059 -0.034 0.000 1.227 78 L HN 0.897 nan 8.230 nan 0.000 0.454 79 G N 2.225 111.053 108.800 0.046 0.000 2.514 79 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 79 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 79 G C 0.354 175.267 174.900 0.023 0.000 1.150 79 G CA 0.842 45.956 45.100 0.023 0.000 0.959 79 G HN 0.857 nan 8.290 nan 0.000 0.556 80 Q N -0.924 118.886 119.800 0.018 0.000 2.392 80 Q HA 0.651 4.991 4.340 -0.000 0.000 0.203 80 Q C 1.439 177.489 176.000 0.082 0.000 0.917 80 Q CA 1.445 57.259 55.803 0.018 0.000 0.939 80 Q CB 0.237 nan 28.738 nan 0.000 1.063 80 Q HN 1.709 nan 8.270 nan 0.000 0.516 81 V N 2.055 122.010 119.914 0.067 0.000 2.427 81 V HA 0.609 4.729 4.120 -0.000 0.000 0.268 81 V C 0.527 176.626 176.094 0.008 0.000 1.046 81 V CA -0.577 61.754 62.300 0.051 0.000 0.970 81 V CB 0.453 32.275 31.823 -0.001 0.000 1.001 81 V HN 0.567 nan 8.190 nan 0.000 0.476 82 A N 6.807 129.642 122.820 0.025 0.000 2.316 82 A HA 0.833 5.153 4.320 -0.000 0.000 0.284 82 A C -0.423 177.010 177.584 -0.251 0.000 1.115 82 A CA -0.397 51.479 52.037 -0.269 0.000 0.812 82 A CB 0.318 19.213 19.000 -0.174 0.000 1.064 82 A HN 0.794 nan 8.150 nan 0.000 0.489 83 I N 2.255 122.467 120.570 -0.597 0.000 2.500 83 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 83 I C -1.138 174.837 176.117 -0.237 0.000 1.063 83 I CA -0.497 60.515 61.300 -0.481 0.000 1.062 83 I CB 1.872 39.275 38.000 -0.996 0.000 1.223 83 I HN 0.543 nan 8.210 nan 0.000 0.435 84 L N 8.231 129.517 121.223 0.105 0.000 2.298 84 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 84 L C -1.577 175.383 176.870 0.150 0.000 1.013 84 L CA -0.457 54.513 54.840 0.216 0.000 0.824 84 L CB 1.456 43.714 42.059 0.331 0.000 1.221 84 L HN 0.565 nan 8.230 nan 0.000 0.418 85 L N 7.058 128.334 121.223 0.088 0.000 2.406 85 L HA 0.802 5.142 4.340 -0.000 0.000 0.272 85 L C -1.475 175.580 176.870 0.309 0.000 0.980 85 L CA -0.282 54.634 54.840 0.127 0.000 0.831 85 L CB 1.446 43.425 42.059 -0.132 0.000 1.253 85 L HN 0.589 nan 8.230 nan 0.000 0.406 86 F N 2.242 122.348 119.950 0.260 0.000 2.645 86 F HA 0.686 5.213 4.527 -0.000 0.000 0.310 86 F C -1.201 174.793 175.800 0.324 0.000 1.102 86 F CA -1.240 56.969 58.000 0.348 0.000 0.952 86 F CB 1.352 40.516 39.000 0.273 0.000 1.326 86 F HN 0.477 nan 8.300 nan 0.000 0.456 87 K N 1.420 121.758 120.400 -0.103 0.000 2.182 87 K HA 0.704 5.024 4.320 -0.000 0.000 0.262 87 K C -1.328 175.183 176.600 -0.148 0.000 0.957 87 K CA -0.516 55.367 56.287 -0.673 0.000 0.842 87 K CB 1.481 33.042 32.500 -1.566 0.000 1.099 87 K HN 0.918 nan 8.250 nan 0.000 0.438 88 S N 2.712 118.347 115.700 -0.109 0.000 2.590 88 S HA 0.580 5.050 4.470 -0.000 0.000 0.286 88 S C -0.786 173.850 174.600 0.060 0.000 1.147 88 S CA 0.336 58.575 58.200 0.064 0.000 0.963 88 S CB 0.636 63.986 63.200 0.250 0.000 1.124 88 S HN 1.182 nan 8.310 nan 0.000 0.458 89 G N 0.000 108.792 108.800 -0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925